CID 134694266

Tildacerfont [inn]

Structural Information

Molecular Formula

C₂₀H₂₆ClN₅OS

SMILES

CCC(CC)C1=CC(=NC2=C(C(=NN12)C)C3=C(SC(=N3)N4CCOCC4)Cl)C

InChI

InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)22-19-16(13(4)24-26(15)19)17-18(21)28-20(23-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3

InChIKey

CLKXPWDYEYIPFS-UHFFFAOYSA-N

Compound name

4-[5-chloro-4-(2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]morpholine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 42
Patents: 419.15466 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	420.161936	201.5
[M+Na]+	442.143878	212.5
[M-H]-	418.147384	207.5
[M+NH4]+	437.188483	210.7
[M+K]+	458.117818	206.6
[M+H-H2O]+	402.151920	192.3
[M+HCOO]-	464.152861	206.1
[M+CH3COO]-	478.168511	210.3
[M+Na-2H]-	440.129326	194.7
[M]+	419.15411142	208.3
[M]-	419.15520858	208.3

Literature stripe

literature stripe

Patent stripe

patents stripe